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NCID-ZINC01659029

 MMsINC code: MMs02296748
Type: Neutral
Formula: C18H16N4O3
SMILES:   OC(C(O)CO)c1nn(c2nc3c(nc12)cccc3)-c1ccccc1
InChI:   InChI=1/C18H16N4O3/c23-10-14(24)17(25)15-16-18(20-13-9-5-4-8-12(13)19-16)22(21-15)11-6-2-1-3-7-11/h1-9,14,17,23-25H,10H2/t14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.40939  SlogP: 1.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711448  Sterimol/B1: 2.72823  Sterimol/B2: 3.03399  Sterimol/B3: 3.84243
  Sterimol/B4: 11.5089  Sterimol/L: 14.187 
 
 Surface and Volume Properties
  Accessible surface: 588.522  Positive charged surface: 349.305  Negative charged surface: 239.217  Volume: 307.25
  Hydrophobic surface: 421.958  Hydrophilic surface: 166.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.